UCSF

ZINC29128544

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 19 Yes

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.57 2.85 -13.7 3 5 0 81 279.365 4
Mid Mid (pH 6-8) 0.57 3.28 -41.53 4 5 1 82 280.373 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TKT-1-E Transketolase (cluster #1 Of 1), Eukaryotic Eukaryotes 3240 0.40 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TKT_HUMAN P29401 Transketolase, Human 3240 0.40 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Insulin effects increased synthesis of Xylulose-5-Phosphate
Pentose phosphate pathway (hexose monophosphate shunt)

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.